Investigation of band inversion in (Pb,Sn)Te alloys using ab initio calculations
Abstract
The electronic structure of the (Pb,Sn)Te alloy displays the so-called ``band inversion'' between its two end members, PbTe and SnTe. Although the electronic structures of these two end members have been extensively studied by first-principles calculations, there have been no reports of first-principles calculations of the evolution of the band gap with composition. We have studied systematically the band structure using first-principles calculations within the generalized gradient approximation and have investigated the effects of compositional disorder. By taking into account local disorder, we show that the calculated dependence of band gap on composition is in good agreement with experimental results.
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The bulk band gap of Pb1-xSnxTe undergoes a band inversion when the Pb/Sn ratio is changed.
“The bulk band gap of Pb 1 À x Sn x Te alloy system undergoes a band inversion upon changing the Pb/Sn ratio 8-10 .”
From Observation of a topological crystalline insulator phase and topological phase transition in Pb1−xSnxTe (2012) · cites this paper as [10]
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References 38 · Cited by 58
- Authors
- Gao, X., & Daw, M. S.
- Affiliations
- Clemson University (US)
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 2008-01-17
- Volume
- 77
- Issue
- 3
- ISSN
- 1098-0121 (ISSN-L)
- 1550-235X
- OpenAlex
- W2044231157
- Cited by
- 58
- References
- 38
- Citations by year
- 2026: 2 · 2025: 1 · 2024: 1 · 2023: 5 · 2022: 2 · 2021: 3 · 2020: 4 · 2019: 5 · 2018: 5 · 2017: 3 · 2016: 1 · 2015: 7 · 2014: 8 · 2013: 5 · 2012: 5
- FWCI
- 0.19
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Physical Review B (publishedVersion)
- Topics
- Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Topological Materials and Phenomena
- Physical Sciences › Materials Science › Materials Chemistry › Advanced Thermoelectric Materials and Devices
- Physical Sciences › Engineering › Electrical and Electronic Engineering › Advanced Semiconductor Detectors and Materials
- Keywords
- band inversion, PbTe, SnTe, electronic band structure, band gap composition dependence, chemical disorder, chalcopyrite semiconductors
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